26-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-oxa-26-azaoctacyclo[16.7.1.04,24.06,23.09,22.012,21.015,20.019,25]hexacosa-1(25),2,4(24),6(23),7,9(22),10,12(21),13,15(20),16,18-dodecaene

C45H24N4O — CID 162770204

IUPAC26-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-oxa-26-azaoctacyclo[16.7.1.04,24.06,23.09,22.012,21.015,20.019,25]hexacosa-1(25),2,4(24),6(23),7,9(22),10,12(21),13,15(20),16,18-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-n3c4ccc5ccc6ccc7ccc8oc9ccc3c3c9c8c7c6c5c34)n2)cc1
InChIInChI=1S/C45H24N4O/c1-3-9-28(10-4-1)43-46-44(29-11-5-2-6-12-29)48-45(47-43)30-13-7-8-14-31(30)49-32-21-19-26-17-15-25-16-18-27-20-23-34-41-38(27)36(25)37(26)39(32)40-33(49)22-24-35(50-34)42(40)41/h1-24H
InChIKeyYMNWGVRSZCITDJ-UHFFFAOYSA-N
MW636.71 g/mol
LogP11.64
Rot. Bonds4

About 26-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-oxa-26-azaoctacyclo[16.7.1.04,24.06,23.09,22.012,21.015,20.019,25]hexacosa-1(25),2,4(24),6(23),7,9(22),10,12(21),13,15(20),16,18-dodecaene

26-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-oxa-26-azaoctacyclo[16.7.1.04,24.06,23.09,22.012,21.015,20.019,25]hexacosa-1(25),2,4(24),6(23),7,9(22),10,12(21),13,15(20),16,18-dodecaene (PubChem CID 162770204) has the molecular formula C45H24N4O and a molecular weight of 636.71 g/mol. Its IUPAC name is 26-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-oxa-26-azaoctacyclo[16.7.1.04,24.06,23.09,22.012,21.015,20.019,25]hexacosa-1(25),2,4(24),6(23),7,9(22),10,12(21),13,15(20),16,18-dodecaene.

Molecular Properties

Compound Name26-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-oxa-26-azaoctacyclo[16.7.1.04,24.06,23.09,22.012,21.015,20.019,25]hexacosa-1(25),2,4(24),6(23),7,9(22),10,12(21),13,15(20),16,18-dodecaene
PubChem CID162770204
Molecular FormulaC45H24N4O
Molecular Weight636.71 g/mol
Exact Mass636.20
IUPAC Name26-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-oxa-26-azaoctacyclo[16.7.1.04,24.06,23.09,22.012,21.015,20.019,25]hexacosa-1(25),2,4(24),6(23),7,9(22),10,12(21),13,15(20),16,18-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-n3c4ccc5ccc6ccc7ccc8oc9ccc3c3c9c8c7c6c5c34)n2)cc1
InChIInChI=1S/C45H24N4O/c1-3-9-28(10-4-1)43-46-44(29-11-5-2-6-12-29)48-45(47-43)30-13-7-8-14-31(30)49-32-21-19-26-17-15-25-16-18-27-20-23-34-41-38(27)36(25)37(26)39(32)40-33(49)22-24-35(50-34)42(40)41/h1-24H
InChIKeyYMNWGVRSZCITDJ-UHFFFAOYSA-N
XLogP11.64
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.71
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 26-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-oxa-26-azaoctacyclo[16.7.1.04,24.06,23.09,22.012,21.015,20.019,25]hexacosa-1(25),2,4(24),6(23),7,9(22),10,12(21),13,15(20),16,18-dodecaene with MolForge

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Related Compounds

17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9-oxa-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
CID 165092968
23-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 139497776
9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene;9-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
CID 167532846
carbanide;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 159261054
17-[4-[4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]phenyl]-9-oxa-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
CID 163595133
7-phenyl-14-[2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;7-phenyl-14-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 165003957
5-[4-(2-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole
CID 176837415
4-carbazol-9-yl-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 171591732
CID 174009131
CID 174009131
boranuide;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 158893462
5-[2-[4-(2-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[3,2-c]carbazole
CID 146573174
9-[2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaen-6-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 163948127

Frequently Asked Questions

What is the IUPAC name of 26-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-oxa-26-azaoctacyclo[16.7.1.04,24.06,23.09,22.012,21.015,20.019,25]hexacosa-1(25),2,4(24),6(23),7,9(22),10,12(21),13,15(20),16,18-dodecaene?
The IUPAC name of 26-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-oxa-26-azaoctacyclo[16.7.1.04,24.06,23.09,22.012,21.015,20.019,25]hexacosa-1(25),2,4(24),6(23),7,9(22),10,12(21),13,15(20),16,18-dodecaene (CID 162770204) is 26-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-oxa-26-azaoctacyclo[16.7.1.04,24.06,23.09,22.012,21.015,20.019,25]hexacosa-1(25),2,4(24),6(23),7,9(22),10,12(21),13,15(20),16,18-dodecaene.
What is the SMILES notation for 26-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-oxa-26-azaoctacyclo[16.7.1.04,24.06,23.09,22.012,21.015,20.019,25]hexacosa-1(25),2,4(24),6(23),7,9(22),10,12(21),13,15(20),16,18-dodecaene?
The canonical SMILES for 26-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-oxa-26-azaoctacyclo[16.7.1.04,24.06,23.09,22.012,21.015,20.019,25]hexacosa-1(25),2,4(24),6(23),7,9(22),10,12(21),13,15(20),16,18-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-n3c4ccc5ccc6ccc7ccc8oc9ccc3c3c9c8c7c6c5c34)n2)cc1.
What is the InChIKey of 26-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-oxa-26-azaoctacyclo[16.7.1.04,24.06,23.09,22.012,21.015,20.019,25]hexacosa-1(25),2,4(24),6(23),7,9(22),10,12(21),13,15(20),16,18-dodecaene?
The InChIKey is YMNWGVRSZCITDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24N4O/c1-3-9-28(10-4-1)43-46-44(29-11-5-2-6-12-29)48-45(47-43)30-13-7-8-14-31(30)49-32-21-19-26-17-15-25-16-18-27-20-23-34-41-38(27)36(25)37(26)39(32)40-33(49)22-24-35(50-34)42(40)41/h1-24H.
What are the key properties of 26-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-oxa-26-azaoctacyclo[16.7.1.04,24.06,23.09,22.012,21.015,20.019,25]hexacosa-1(25),2,4(24),6(23),7,9(22),10,12(21),13,15(20),16,18-dodecaene?
26-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-oxa-26-azaoctacyclo[16.7.1.04,24.06,23.09,22.012,21.015,20.019,25]hexacosa-1(25),2,4(24),6(23),7,9(22),10,12(21),13,15(20),16,18-dodecaene has a molecular weight of 636.71 g/mol, XLogP of 11.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 26-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-oxa-26-azaoctacyclo[16.7.1.04,24.06,23.09,22.012,21.015,20.019,25]hexacosa-1(25),2,4(24),6(23),7,9(22),10,12(21),13,15(20),16,18-dodecaene is sourced from PubChem (CID 162770204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).